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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-665.123921
Energy at 298.15K-665.125284
HF Energy-664.798017
Nuclear repulsion energy152.746743
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1747 1676 273.54      
2 A' 852 818 9.98      
3 A' 664 637 22.01      
4 A' 340 326 168.52      
5 A' 240 231 0.36      
6 A" 367 352 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 2105.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2019.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVTZ
ABC
0.61000 0.14885 0.11965

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.241 -0.224 0.000
O2 0.000 0.940 0.000
N3 1.375 0.368 0.000
O4 1.435 -0.785 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.70182.68222.7339
O21.70181.48902.2438
N32.68221.48901.1549
O42.73392.24381.1549

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 114.241 O2 N3 O4 115.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability